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ASINEX-ZINC04296060

 MMsINC code: MMs00323261
Type: Neutral
Formula: C13H17N5OS
SMILES:   s1c2c(nc1NC=1NCN(CN=1)CCOC)cccc2
InChI:   InChI=1/C13H17N5OS/c1-19-7-6-18-8-14-12(15-9-18)17-13-16-10-4-2-3-5-11(10)20-13/h2-5H,6-9H2,1H3,(H2,14,15,16,17)

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Potential Energy
Epot(MMFF94)=7.37354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.379 g/mol  logS: -2.41018  SlogP: 1.5308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507367  Sterimol/B1: 2.15713  Sterimol/B2: 2.5699  Sterimol/B3: 4.79932
  Sterimol/B4: 7.05818  Sterimol/L: 16.2991 
 
 Surface and Volume Properties
  Accessible surface: 538.38  Positive charged surface: 405.472  Negative charged surface: 132.908  Volume: 270.75
  Hydrophobic surface: 409.001  Hydrophilic surface: 129.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.